(4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 346101
• 分子式: C13H19NO4S
• 平均质量: 285.35926
• 单一同位素质量: 285.10347909
• SMILES: c1(C(=O)N2CC(COCC2)CO)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCOCC(C1)CO
• InChI: InChI=1S/C13H19NO4S/c1-19-9-11-2-3-12(18-11)13(16)14-4-5-17-8-10(6-14)7-15/h2-3,10,15H,4-9H2,1H3
• InChIKey: XLDCCACHANXGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{5-[(methylthio)methyl]-2-furoyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11179076
• LogD (pH = 7.4): 0.11179076
• Log P: 0.11179077
• 摩尔折射率: 74.7719 cm^3
• 极化性: 28.476377 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.01
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4